1,3,4,5-Tetra-O-galloylquinic acid

CAS Registry Number®

123166-70-1

CAS Name

1,3,4,5-Tetra-O-galloylquinic acid

Molecular Formula

C35H28O22

Molecular Mass

800.58

Cite this Page

1,3,4,5-Tetra-O-galloylquinic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=123166-70-1 (retrieved 2024-11-25) (CAS RN: 123166-70-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53)/t23-,24-,29-,35+/m1/s1

InChIKey

InChIKey=JQVXKQDWMIXILH-ZVLUUUFJSA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H]2[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C[C@@](OC(=O)C4=CC(O)=C(O)C(O)=C4)(C(O)=O)C[C@H]2OC(=O)C5=CC(O)=C(O)C(O)=C5

Canonical SMILES

O=C(O)C1(OC(=O)C2=CC(O)=C(O)C(O)=C2)CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C1

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, 1,1′,1′′,1′′-[(1R,2α,3R,5α)-5-carboxy-1,2,3,5-cyclohexanetetrayl] ester
  • Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-1,2,3,5-cyclohexanetetrayl ester, [1R-(1α,2α,3β,5α)]-
  • Benzoic acid, 3,4,5-trihydroxy-, (1R,2α,3R,5α)-5-carboxy-1,2,3,5-cyclohexanetetrayl ester
  • 1,3,4,5-Tetra-O-galloylquinic acid
  • Tetragalloylquinic acid

CAS INSIGHTSTM
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